3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]amino]propane-1-sulfonate

C13H23F7N2O6S2 — CID 165364447

About 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]amino]propane-1-sulfonate

3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]amino]propane-1-sulfonate (PubChem CID 165364447) has the molecular formula C13H23F7N2O6S2 and a molecular weight of 500.46 g/mol. Its IUPAC name is 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]amino]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]amino]propane-1-sulfonate
• PubChem CID: 165364447
• Molecular Formula: C13H23F7N2O6S2
• Molecular Weight: 500.46 g/mol
• Exact Mass: 500.09
• IUPAC Name: 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]amino]propane-1-sulfonate
• SMILES: C[N+](C)(CCO)CCCN(CCCS(=O)(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C13H23F7N2O6S2/c1-22(2,8-9-23)7-3-5-21(6-4-10-29(24,25)26)30(27,28)13(19,20)11(14,15)12(16,17)18/h23H,3-10H2,1-2H3
• InChIKey: TXCJDGOAAYKATG-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 114.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.46
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]amino]propane-1-sulfonate?

The IUPAC name of 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]amino]propane-1-sulfonate (CID 165364447) is 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]amino]propane-1-sulfonate.

What is the SMILES notation for 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]amino]propane-1-sulfonate?

The canonical SMILES for 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]amino]propane-1-sulfonate is C[N+](C)(CCO)CCCN(CCCS(=O)(=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]amino]propane-1-sulfonate?

The InChIKey is TXCJDGOAAYKATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F7N2O6S2/c1-22(2,8-9-23)7-3-5-21(6-4-10-29(24,25)26)30(27,28)13(19,20)11(14,15)12(16,17)18/h23H,3-10H2,1-2H3.

What are the key properties of 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]amino]propane-1-sulfonate?

3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]amino]propane-1-sulfonate has a molecular weight of 500.46 g/mol, XLogP of 0.80, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,1,2,2,3,3,3-heptafluoropropylsulfonyl-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl]amino]propane-1-sulfonate is sourced from PubChem (CID 165364447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).